2-[3-(4-methyl-1,3-thiazol-5-yl)-1H-pyrazol-1-yl]-N-(2-methyl-2H-1,2,3-triazol-4-yl)acetamide

• ChemBase ID: 824249
• Molecular Formular: C12H13N7OS
• Molecular Mass: 303.34292
• Monoisotopic Mass: 303.09022907
• SMILES: c1(nn(CC(=O)Nc2nn(nc2)C)cc1)c1c(ncs1)C
• Canonical SMILES: O=C(Nc1cnn(n1)C)Cn1ccc(n1)c1scnc1C
• InChI: InChI=1S/C12H13N7OS/c1-8-12(21-7-13-8)9-3-4-19(16-9)6-11(20)15-10-5-14-18(2)17-10/h3-5,7H,6H2,1-2H3,(H,15,17,20)
• InChIKey: RQHPSCFMXOVIMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(4-methyl-1,3-thiazol-5-yl)-1H-pyrazol-1-yl]-N-(2-methyl-2H-1,2,3-triazol-4-yl)acetamide
• IUPAC Traditional name: N-(2-methyl-1,2,3-triazol-4-yl)-2-[3-(4-methyl-1,3-thiazol-5-yl)pyrazol-1-yl]acetamide
• Synonyms: 2-[3-(4-methyl-1,3-thiazol-5-yl)-1H-pyrazol-1-yl]-N-(2-methyl-2H-1,2,3-triazol-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.827722
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.4798625
• LogD (pH = 7.4): 0.47979805
• Log P: 0.47995326
• Molar Refractivity: 101.817 cm^3
• Polarizability: 29.853699 Å^3
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.48
• LOG S: -1.82
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 4